HCID66888595

2-Methyl-2-(oxan-4-yl)propanoic acid

C9H16O3172.22 g/molCAS 861444-92-0

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: CC(C)(C(=O)O)C1CCOCC1
InChIKey: WSSGLIOHZIVSFE-UHFFFAOYSA-N
分子式: C9H16O3
平均分子量: 172.22 g/mol
单同位素质量: 172.10994437

COMPUTED

结构计算性质

已同步

XLogP: 1.3
极性表面积: 46.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 2
重原子: 12
形式电荷: 0
复杂度: 169

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 24 条

861444-92-02-methyl-2-(oxan-4-yl)propanoic acidRefChem:475106973-872-12-methyl-2-(tetrahydro-pyran-4-yl)-propionic acid2-Methyl-2-(tetrahydro-2H-pyran-4-yl)propanoic acidMFCD183747312H-pyran-4-acetic acid, tetrahydro-alpha,alpha-dimethyl-SCHEMBL1049794WSSGLIOHZIVSFE-UHFFFAOYSA-NALBB-038461LJB44492AKOS017514926NCGC00453040-01DA-27578CS-03410312-methyl-2-tetrahydropyran-4-yl-propanoic acidEN300-104341G457082-Methyl-2-(tetrahydro-2H-pyran-4-yl)propanoicacid

REACTIONS

参与反应

4 条

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

查看

uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07868036B2

查看

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

查看

uspto-grants-2010_03 · 10.6084/m9.figshare.5104873.v1 · US07687495B2

查看